CID 176514953

(2r,4ar,8ar)-2-[(1s,2r,4as,8as)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1h-naphthalen-1-yl]-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one

Structural Information

Molecular Formula
C25H36O3
SMILES
CC1=C[C@@H](O[C@H]2[C@@H]1CC(=O)C(=C2)C)[C@@H]3[C@]4(CCCC([C@@H]4C=C[C@@]3(C)O)(C)C)C
InChI
InChI=1S/C25H36O3/c1-15-12-20(28-19-13-16(2)18(26)14-17(15)19)22-24(5)10-7-9-23(3,4)21(24)8-11-25(22,6)27/h8,11-13,17,19-22,27H,7,9-10,14H2,1-6H3/t17-,19-,20-,21+,22-,24+,25-/m1/s1
InChIKey
DMBSDBBVMVVZJS-PKYHREBGSA-N
Compound name
(2R,4aR,8aR)-2-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-4,7-dimethyl-2,4a,5,8a-tetrahydrochromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.26645 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.27373 193.2
[M+Na]+ 407.25567 200.1
[M-H]- 383.25917 199.9
[M+NH4]+ 402.30027 211.4
[M+K]+ 423.22961 196.4
[M+H-H2O]+ 367.26371 185.2
[M+HCOO]- 429.26465 201.0
[M+CH3COO]- 443.28030 223.5
[M+Na-2H]- 405.24112 193.7
[M]+ 384.26590 189.8
[M]- 384.26700 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.